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Register a new userPSTGF : time-independent R-Matrix atomic electron-impact code
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Added by
Luis Fern\\'andez-Menchero
Publication date
2019
fields
Physics
and research's language is
English
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STGF is a community code employed for outer-region R-matrix calculations, describing electron-impact collisional processes. It is widely recognised that the original version of STGF was written by M. J. Seaton in 1983, but through constant refinement over the next decades by worldwide contributors has evolved into its current form that more reflects modern coding practice and current computer architectures. Despite its current wide acceptance, it was never formally published. Therefore, we present an updated high-performance parallel version of PSTGF, that balances the requirements of small university clusters, yet can exploit the computational power of cutting edge supercomputers. There are many improvements over the original STGF, but most noticeably, the full introduction of MQDT options that provide subsequent integration with ICFT (Intermediate Coupling Frame Transformation) codes, and for either Breit-Pauli / DARC (Dirac Atomic R-matrix Codes), better load balancing, high levels of vectorisation and simplified output. Semantically, the program is full fortran 90 in conjunction with MPI (Message Passing Interface) though has CUDA fortran options for the most numerically intensive code sections.
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We present results for the electron-impact excitation of highly-charged sulphur ions (S8+ - S11+) obtained using the intermediate-coupling frame transformation R-matrix approach. A detailed comparison of the target structure has been made for the four ions to assess the uncertainty on collision strengths from the target structure. Effective collision strengths (Upsilon s) are presented at temperatures ranging from 2times10^2(z+1)^2 K to 2times10^6(z+1)^2 K (where z is the residual charge of ions. Detailed comparisons for the Upsilon are made with the results of previous calculations for these ions, which will pose insight on the uncertainty in their usage by astrophysical and fusion modelling codes.
Emission and absorption features from C-like ions serve as temperature and density diagnostics of astrophysical plasmas. $R$-matrix electron-impact excitation data sets for C-like ions in the literature merely cover a few ions, and often only for the ground configuration. Our goal is to obtain level-resolved effective collision strength over a wide temperature range for C-like ions from ion{N}{II} to ion{Kr}{XXXI} (i.e., N$^{+}$ to Kr$^{30+}$) with a systematic set of $R$-matrix calculations. We also aim to assess their accuracy. For each ion, we included a total of 590 fine-structure levels in both the configuration interaction target and close-coupling collision expansion. These levels arise from 24 configurations $2l^3 nl^{prime}$ with $n=2-4$, $l=0-1$, and $l^{prime}=0-3$ plus the three configurations $2s^22p5l$ with $l=0-2$. The AUTOSTRUCTURE code was used to calculate the target structure. Additionally, the $R$-matrix intermediate coupling frame transformation method was used to calculate the collision strengths. We compare the present results of selected ions with archival databases and results in the literature. The comparison covers energy levels, transition rates, and effective collision strengths. We illustrate the impact of using the present results on an ion{Ar}{xiii} density diagnostic for the solar corona. The electron-impact excitation data is archived according to the Atomic Data and Analysis Structure (ADAS) data class adf04 and will be available in OPEN-ADAS. The data will be incorporated into spectral codes, such as CHIANTI and SPEX, for plasma diagnostics.
Astrophysical plasma codes are built on atomic databases. In the current atomic databases, R-matrix electron-impact excitation data of O-like ions are limited. The accuracy of plasma diagnostics with O-like ions depends on the availability and accuracy of the atomic data. This is particularly relevant in the context of future observatories equipped with the next generation of high-resolution spectrometers. To obtain level-resolved effective collision strengths of O-like ions from ion{Ne}{III} to ion{Zn}{XXIII} (i.e., Ne$^{2+}$ to Zn$^{22+}$) over a wide range of temperatures. This includes transitions up to $nl=5d$ for each ion. We also aim to assess the accuracy of the new data, as well as their impact on solar atmosphere plasma diagnostics, compared to those available within the CHIANTI database. A large-scale R-matrix intermediate coupling frame transformation calculations were performed systematically for the O-like iso-electronic sequence. For each ion, 630 fine-structure levels were included in both the configuration interaction target and close-coupling collision expansions. The present results (energy levels, oscillator strengths, and effective collision strengths) of selected ions across the iso-electronic sequence are compared with those in archival databases and the literature. For selected ions across the iso-electronic sequence. We find general agreement with the few previous R-matrix calculations of collision strengths. We illustrate the improvements for a few solar plasma diagnostics over existing CHIANTI atomic models based on distorted wave data. The electron-impact excitation data are archived according to the Atomic Data and Analysis Structure (ADAS) data class adf04 and will be available in OPEN-ADAS.
Spectral lines from N-like ions can be used to measure the temperature and density of various types of astrophysical plasmas. The atomic databases of astrophysical plasma modelling codes still have room for improvement in their electron-impact excitation data sets for N-like ions, especially $R$-matrix data. This is particularly relevant for future observatories (e.g. Arcus) which will host high-resolution spectrometers. We aim to obtain level-resolved effective collision strengths for all transitions up to $nl=5d$ over a wide range of temperatures for N-like ions from O II to Zn XXIV (i.e., O$^{+}$ to Zn$^{23+}$) and to assess the accuracy of the present work. We also examine the impact of our new data on plasma diagnostics by modelling solar observations with CHIANTI. We have carried-out systematic $R$-matrix calculations for N-like ions which included 725 fine-structure target levels in both the configuration interaction target and close-coupling collision expansions. The $R$-matrix intermediate coupling frame transformation method was used to calculate the collision strengths, while the AUTOSTRUCTURE code was used for the atomic structures. We compare the present results for selected ions with those in archival databases and the literature. The comparison covers energy levels, oscillator strengths, and effective collision strengths. We show examples of improved plasma diagnostics when compared to CHIANTI models which use only distorted wave data as well as some which use previous $R$-matrix data. The electron-impact excitation data are archived according to the Atomic Data and Analysis Structure (ADAS) data class it adf04 and will be available in OPEN-ADAS. The data can be used to improve the atomic databases for astrophysical plasma diagnostics.
We present a suite of programs to determine the ground state of the time-independent Gross-Pitaevskii equation, used in the simulation of Bose-Einstein condensates. The calculation is based on the Optimal Damping Algorithm, ensuring a fast convergence to the true ground state. Versions are given for the one-, two-, and three-dimensional equation, using either a spectral method, well suited for harmonic trapping potentials, or a spatial grid.
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